NPASS drugs

Drug Information

Drug ID:	NPD7057
Drug Name:	ATL-2502
Molecular Formula:	C28H32O9S.Na
Canonical SMILES:	O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C.[Na+]
Standard InCHI:	InChI=1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1
Standard InCHIKey:	RWFZSORKWFPGNE-UHFFFAOYSA-M
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7057

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	231
0.1-0.2	1076
0.2-0.3	1920
0.3-0.4	3847
0.4-0.5	8113
0.5-0.6	11400
0.6-0.7	3795
0.7-0.8	504
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8267	NPC126516
Intermediate Similarity	0.8146	NPC203486
Intermediate Similarity	0.8146	NPC329913
Intermediate Similarity	0.8113	NPC125033
Intermediate Similarity	0.7947	NPC72915
Intermediate Similarity	0.7908	NPC477368
Intermediate Similarity	0.7908	NPC48929
Intermediate Similarity	0.7881	NPC272946
Intermediate Similarity	0.787	NPC161151
Intermediate Similarity	0.7866	NPC70344
Intermediate Similarity	0.7857	NPC477367
Intermediate Similarity	0.7857	NPC232888
Intermediate Similarity	0.7844	NPC55744
Intermediate Similarity	0.7843	NPC477364
Intermediate Similarity	0.784	NPC471103
Intermediate Similarity	0.784	NPC101043
Intermediate Similarity	0.784	NPC306799
Intermediate Similarity	0.7826	NPC60509
Intermediate Similarity	0.7826	NPC81698
Intermediate Similarity	0.7826	NPC250046
Intermediate Similarity	0.7805	NPC469730
Intermediate Similarity	0.7805	NPC132599
Intermediate Similarity	0.7805	NPC473632
Intermediate Similarity	0.7785	NPC182869
Intermediate Similarity	0.7778	NPC470245
Intermediate Similarity	0.7778	NPC473214
Intermediate Similarity	0.7778	NPC198455
Intermediate Similarity	0.7778	NPC165260
Intermediate Similarity	0.7778	NPC161239
Intermediate Similarity	0.7778	NPC7095
Intermediate Similarity	0.7758	NPC106895
Intermediate Similarity	0.775	NPC127857
Intermediate Similarity	0.7736	NPC153214
Intermediate Similarity	0.7733	NPC275576
Intermediate Similarity	0.773	NPC51602
Intermediate Similarity	0.7727	NPC472656
Intermediate Similarity	0.7716	NPC476975
Intermediate Similarity	0.7716	NPC473215
Intermediate Similarity	0.7702	NPC473602
Intermediate Similarity	0.7702	NPC475552
Intermediate Similarity	0.7697	NPC473670
Intermediate Similarity	0.7697	NPC21410
Intermediate Similarity	0.7697	NPC282239
Intermediate Similarity	0.7697	NPC472549
Intermediate Similarity	0.7697	NPC473611
Intermediate Similarity	0.7697	NPC469456
Intermediate Similarity	0.7682	NPC473220
Intermediate Similarity	0.7682	NPC470753
Intermediate Similarity	0.7682	NPC169913
Intermediate Similarity	0.7677	NPC477359
Intermediate Similarity	0.7673	NPC475135
Intermediate Similarity	0.7673	NPC183540
Intermediate Similarity	0.7673	NPC472546
Intermediate Similarity	0.7669	NPC112216
Intermediate Similarity	0.7669	NPC476173
Intermediate Similarity	0.7665	NPC476784
Intermediate Similarity	0.7658	NPC90614
Intermediate Similarity	0.7658	NPC472547
Intermediate Similarity	0.7654	NPC205389
Intermediate Similarity	0.7651	NPC217091
Intermediate Similarity	0.7647	NPC42234
Intermediate Similarity	0.764	NPC471107
Intermediate Similarity	0.764	NPC478264
Intermediate Similarity	0.764	NPC471100
Intermediate Similarity	0.7636	NPC472005
Intermediate Similarity	0.7636	NPC304876
Intermediate Similarity	0.7636	NPC473414
Intermediate Similarity	0.7636	NPC472030
Intermediate Similarity	0.7636	NPC1173
Intermediate Similarity	0.7636	NPC249471
Intermediate Similarity	0.7636	NPC265395
Intermediate Similarity	0.7636	NPC472022
Intermediate Similarity	0.7636	NPC237549
Intermediate Similarity	0.7636	NPC257213
Intermediate Similarity	0.7636	NPC158333
Intermediate Similarity	0.7636	NPC242262
Intermediate Similarity	0.7636	NPC256142
Intermediate Similarity	0.7636	NPC219419
Intermediate Similarity	0.7628	NPC23894
Intermediate Similarity	0.7628	NPC472247
Intermediate Similarity	0.7625	NPC477894
Intermediate Similarity	0.7625	NPC163087
Intermediate Similarity	0.7616	NPC470765
Intermediate Similarity	0.761	NPC473497
Intermediate Similarity	0.761	NPC41481
Intermediate Similarity	0.761	NPC27377
Intermediate Similarity	0.761	NPC472576
Intermediate Similarity	0.761	NPC97947
Intermediate Similarity	0.761	NPC87448
Intermediate Similarity	0.761	NPC213567
Intermediate Similarity	0.761	NPC291599
Intermediate Similarity	0.761	NPC118080
Intermediate Similarity	0.761	NPC475413
Intermediate Similarity	0.761	NPC474303
Intermediate Similarity	0.7607	NPC473403
Intermediate Similarity	0.7605	NPC472393
Intermediate Similarity	0.7602	NPC477491
Intermediate Similarity	0.7595	NPC276652
Intermediate Similarity	0.7593	NPC478263
Intermediate Similarity	0.759	NPC155329
Intermediate Similarity	0.759	NPC228204
Intermediate Similarity	0.759	NPC259144
Intermediate Similarity	0.759	NPC114410
Intermediate Similarity	0.759	NPC26033
Intermediate Similarity	0.759	NPC114357
Intermediate Similarity	0.759	NPC112523
Intermediate Similarity	0.758	NPC477358
Intermediate Similarity	0.7578	NPC241951
Intermediate Similarity	0.7578	NPC470152
Intermediate Similarity	0.7578	NPC470231
Intermediate Similarity	0.7578	NPC475759
Intermediate Similarity	0.7576	NPC138641
Intermediate Similarity	0.7576	NPC22571
Intermediate Similarity	0.7576	NPC283875
Intermediate Similarity	0.7576	NPC469647
Intermediate Similarity	0.7576	NPC472548
Intermediate Similarity	0.7576	NPC469648
Intermediate Similarity	0.7564	NPC472250
Intermediate Similarity	0.7561	NPC232583
Intermediate Similarity	0.7561	NPC25484
Intermediate Similarity	0.7561	NPC254558
Intermediate Similarity	0.756	NPC471102
Intermediate Similarity	0.7548	NPC477360
Intermediate Similarity	0.7547	NPC275592
Intermediate Similarity	0.7547	NPC475660
Intermediate Similarity	0.7547	NPC251294
Intermediate Similarity	0.7547	NPC100913
Intermediate Similarity	0.7547	NPC171207
Intermediate Similarity	0.7547	NPC97667
Intermediate Similarity	0.7532	NPC39549
Intermediate Similarity	0.7532	NPC147561
Intermediate Similarity	0.7531	NPC200471
Intermediate Similarity	0.7531	NPC473088
Intermediate Similarity	0.7531	NPC174982
Intermediate Similarity	0.7531	NPC469349
Intermediate Similarity	0.7531	NPC472568
Intermediate Similarity	0.7531	NPC472575
Intermediate Similarity	0.7531	NPC472571
Intermediate Similarity	0.7531	NPC177940
Intermediate Similarity	0.7531	NPC158663
Intermediate Similarity	0.7531	NPC29704
Intermediate Similarity	0.7531	NPC472556
Intermediate Similarity	0.7531	NPC470159
Intermediate Similarity	0.7531	NPC70403
Intermediate Similarity	0.7531	NPC472572
Intermediate Similarity	0.7531	NPC476973
Intermediate Similarity	0.7531	NPC471104
Intermediate Similarity	0.7531	NPC184817
Intermediate Similarity	0.7531	NPC171525
Intermediate Similarity	0.7531	NPC96903
Intermediate Similarity	0.7531	NPC470157
Intermediate Similarity	0.753	NPC77719
Intermediate Similarity	0.753	NPC248265
Intermediate Similarity	0.753	NPC229545
Intermediate Similarity	0.753	NPC11588
Intermediate Similarity	0.753	NPC472657
Intermediate Similarity	0.753	NPC134685
Intermediate Similarity	0.753	NPC472658
Intermediate Similarity	0.7516	NPC477896
Intermediate Similarity	0.7516	NPC475262
Intermediate Similarity	0.7516	NPC95449
Intermediate Similarity	0.7516	NPC477893
Intermediate Similarity	0.7516	NPC45307
Intermediate Similarity	0.7516	NPC265459
Intermediate Similarity	0.7516	NPC290833
Intermediate Similarity	0.7516	NPC270364
Intermediate Similarity	0.7515	NPC470153
Intermediate Similarity	0.7515	NPC472398
Intermediate Similarity	0.7514	NPC40138
Intermediate Similarity	0.75	NPC76103
Intermediate Similarity	0.75	NPC242355
Intermediate Similarity	0.75	NPC266374
Intermediate Similarity	0.75	NPC224491
Intermediate Similarity	0.75	NPC469771
Intermediate Similarity	0.75	NPC16912
Intermediate Similarity	0.75	NPC473654
Intermediate Similarity	0.7485	NPC312393
Intermediate Similarity	0.7485	NPC474935
Intermediate Similarity	0.7484	NPC9905
Intermediate Similarity	0.7484	NPC470278
Intermediate Similarity	0.7471	NPC476077
Intermediate Similarity	0.7471	NPC477488
Intermediate Similarity	0.747	NPC145649
Intermediate Similarity	0.747	NPC233581
Intermediate Similarity	0.747	NPC477905
Intermediate Similarity	0.7469	NPC472573
Intermediate Similarity	0.7469	NPC57628
Intermediate Similarity	0.7469	NPC476974
Intermediate Similarity	0.7469	NPC163719
Intermediate Similarity	0.7469	NPC475122
Intermediate Similarity	0.7469	NPC472569
Intermediate Similarity	0.7469	NPC472570
Intermediate Similarity	0.7469	NPC188865
Intermediate Similarity	0.7469	NPC95810
Intermediate Similarity	0.7469	NPC25768
Intermediate Similarity	0.7469	NPC95265
Intermediate Similarity	0.7469	NPC11685
Intermediate Similarity	0.7469	NPC70716
Intermediate Similarity	0.7469	NPC125106
Intermediate Similarity	0.7468	NPC285221

Drug Structure

NPD7057 OpenBabel08211711362D 41 44 0 0 1 0 0 0 0 0999 V2000 9.2212 -4.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 -4.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2548 -6.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 -6.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1651 -3.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 -7.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 -3.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -6.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5186 -5.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3246 -4.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -4.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5586 -5.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8218 -4.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6376 -5.9290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6772 -6.1329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2850 -4.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4041 -4.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9414 -4.9953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4233 -3.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9018 -4.7915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0208 -5.4035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0604 -5.6074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.8171 -4.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5885 -3.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -4.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 -4.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 -5.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -3.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -1.4808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -1.6627 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 7.9321 -2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -6.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 27 1 0 0 0 0 15 23 1 0 0 0 0 15 37 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 29 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 26 1 0 0 0 0 25 32 2 0 0 0 0 25 37 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 30 40 1 0 0 0 0 33 41 1 0 0 0 0 34 38 1 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M CHG 2 34 -1 39 1 M END $$$$

External Identifiers

TTD
DrugBank	DB05340
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	543.17
ALogP	-1.7078
MLogP	3.44
XLogP	1.664
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	166.48
RO5 Violation	0